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Cover Feature: Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds (ChemPlusChem 6/2021)
Author(s) -
Vermeeren Pascal,
Wolters Lando P.,
Paragi Gábor,
Fonseca Guerra Célia
Publication year - 2021
Publication title -
chempluschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.801
H-Index - 61
ISSN - 2192-6506
DOI - 10.1002/cplu.202100186
Subject(s) - supramolecular chemistry , lone pair , halogen , halogen bond , acceptor , charge (physics) , chemical physics , cover (algebra) , chemistry , supramolecular assembly , quantum chemistry , unit (ring theory) , materials science , crystallography , computational chemistry , molecule , physics , organic chemistry , crystal structure , quantum mechanics , mathematics , alkyl , mechanical engineering , mathematics education , engineering
The Cover Feature shows how understanding the growth of linear molecular chains is key for the rational design and synthesis of novel supramolecular materials. Using state‐of‐the‐art quantum chemical computations, this work demonstrates that the cooperative properties of halogen bonds in linear chains can be rationalized by the increased charge separation within the σ‐electronic system, resulting from a stronger charge transfer from the lone‐pair orbital of the nitrogen atom on one unit to the C–halogen acceptor orbital on the adjacent unit. More information can be found in the Full Paper by G. Paragi, C. Fonseca Guerra, and co‐workers.